4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine

C25H41N3O2 — CID 171353233

IUPAC4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C25H41N3O2/c1-7-8-9-10-16-30-24-19-13-14-22(25(3,4)5)28-23(19)20(17-21(24)29-6)27-18(2)12-11-15-26/h13-14,17-18,27H,7-12,15-16,26H2,1-6H3
InChIKeyCQOCNNPJDDLFTL-UHFFFAOYSA-N
MW415.62 g/mol
LogP6.04
Rot. Bonds12

About 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine

4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 171353233) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID171353233
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C25H41N3O2/c1-7-8-9-10-16-30-24-19-13-14-22(25(3,4)5)28-23(19)20(17-21(24)29-6)27-18(2)12-11-15-26/h13-14,17-18,27H,7-12,15-16,26H2,1-6H3
InChIKeyCQOCNNPJDDLFTL-UHFFFAOYSA-N
XLogP6.04
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 171353233) is 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine is CCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12.
What is the InChIKey of 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is CQOCNNPJDDLFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-7-8-9-10-16-30-24-19-13-14-22(25(3,4)5)28-23(19)20(17-21(24)29-6)27-18(2)12-11-15-26/h13-14,17-18,27H,7-12,15-16,26H2,1-6H3.
What are the key properties of 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine?
4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 415.62 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-tert-butyl-5-hexoxy-6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 171353233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).